Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

Identifying the atomic structure of organic–inorganic interfaces is challenging with current research tools. Interpreting the structure of complex molecular adsorbates from microscopy images can be difficult, and using atomistic simulations to find the most stable structures is limited to partial ex...

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Bibliographic Details
Main Authors: Jari Järvi, Patrick Rinke, Milica Todorović
Format: Article
Language:English
Published: Beilstein-Institut 2020-10-01
Series:Beilstein Journal of Nanotechnology
Subjects:
bayesian optimization
camphor
cu(111)
density-functional theory
electronic structure
organic surface adsorbates
physical chemistry
structure search
surface science
Online Access:https://doi.org/10.3762/bjnano.11.140

Internet

https://doi.org/10.3762/bjnano.11.140

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